Showing Compound (17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione (FDB014330)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:12 UTC

Update date

2019-11-26 03:09:52 UTC

Primary ID

FDB014330

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione

Description

(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on (17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(17a,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione	Generator
(17Α,23S)-epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione	Generator
17a,23S-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione	HMDB

Showing 1 to 3 of 3 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0062 g/L	ALOGPS
logP	4.46	ALOGPS
logP	3.86	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	14.57	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	131.95 m³·mol⁻¹	ChemAxon
Polarizability	54.91 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C29H44O5

IUPAC name

6',6'-bis(hydroxymethyl)-2',3,11',15'-tetramethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan]-1'(10')-en-5'-one

InChI Identifier

InChI=1S/C29H44O5/c1-6-21(32)22-15-18(2)29(34-22)14-13-26(4)20-7-8-23-25(3,19(20)9-12-27(26,29)5)11-10-24(33)28(23,16-30)17-31/h18,22-23,30-31H,6-17H2,1-5H3

InChI Key

DIKWKAQBKMFLHS-UHFFFAOYSA-N

Isomeric SMILES

CCC(=O)C1CC(C)C2(CCC3(C)C4=C(CCC23C)C2(C)CCC(=O)C(CO)(CO)C2CC4)O1

Average Molecular Weight

472.6567

Monoisotopic Molecular Weight

472.318874518

Classification

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
3-oxosteroid
Oxosteroid
Steroid
Tetrahydrofuran
Ketone
Cyclic ketone
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxide
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 73.69%; H 9.38%; O 16.92%	DFC
Melting Point	Mp 156-158°	DFC
Optical Rotation	[a]D -33 (c, 0.5 in CHCl3)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0aou-2105900000-f38393e61ebdc8919319	Spectrum
Predicted GC-MS	(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0pbi-4201294000-8cd899edfc2f5369ee06	Spectrum
Predicted GC-MS	(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-0002900000-83a550e04d002f4e3c15	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-1024900000-8af1197b014a6325b097	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000j-0179000000-7c7fe47f25e84eb81ebe	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-eeddd1513063e69d34d1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dl-0000900000-3ba0454f3a5e4a60e881	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-3009300000-6a4bbfb10032a2b42682	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-6ccc2d29be06d17857fc	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0019-1009300000-37f1a9377ea48ae3e63e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bt9-0000900000-1684dfdbcccfdf9faa80	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000900000-99d2330a496f5940e6d3	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0avr-0234900000-2029ea696b77ee2edaeb	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udl-9276300000-1bfcccd9fadb6f65fcef	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35624

CRC / DFC (Dictionary of Food Compounds) ID

JTP56-N:JPQ31-F

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound (17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione (FDB014330)

Structure for FDB014330 ((17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione)